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PUBCHEM-ZINC06710069

 MMsINC code: MMs03845551
Type: Ionized
Formula: C17H23N2O+
SMILES:   OC(C[NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C17H22N2O/c1-19(2)16-10-8-14(9-11-16)12-18-13-17(20)15-6-4-3-5-7-15/h3-11,17-18,20H,12-13H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -2.59376  SlogP: 1.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420386  Sterimol/B1: 2.44378  Sterimol/B2: 3.16109  Sterimol/B3: 4.34052
  Sterimol/B4: 4.80613  Sterimol/L: 18.4166 
 
 Surface and Volume Properties
  Accessible surface: 566.951  Positive charged surface: 420.16  Negative charged surface: 146.792  Volume: 294.625
  Hydrophobic surface: 506.823  Hydrophilic surface: 60.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03845550
PUBCHEM-ZINC06710069